A novel model for the molecular dynamics simulation study on mechanical properties of HMX/F2311 polymer-bonded explosive |
| |
| Authors: | Jijun Xiao Wei Zhu Xiufang Ma Heming Xiao Hui Huang Jinshan Li |
| |
| Institution: | 1. School of Chemical Engineering, Nanjing University of Science and Technology, Molecules and Materials Computation Institution , Nanjing, People's Republic of China xiao_jijun@yahoo.com.cn xiao@mail.njust.edu.cn;3. School of Chemical Engineering, Nanjing University of Science and Technology, Molecules and Materials Computation Institution , Nanjing, People's Republic of China;4. China Academy of Engineering Physics, Institute of Chemical Materials , Mianyang, People's Republic of China |
| |
| Abstract: | The ‘insert’ model for β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)-based polymer-bonded explosive (PBX) was proposed for finding the relation of temperatures with mechanical properties. This model was simulated by using molecular dynamics models. The elastic constants and the effective moduli were calculated with static analysis method. Cauchy pressure was also calculated. It is found that the rigidity is weakened and the ductibility is improved by adding a small amount of F2311 in the crystalline HMX. The rigidity is also weakened with increasing temperature. However, the ductibility of HMX/F2311 PBX changes as a parabola with increasing temperature duo to the enhancement of F2311 molecular chain movement and simultaneously the increment of high energy conformation ratio in this molecular chain, i.e. the increment of the molecular chain rigidity. |
| |
| Keywords: | molecular dynamics model mechanical properties HMX polymer-bonded explosives (PBXs) |
|
|
